ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline

C59H47N3 — CID 143396301

IUPACethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline
SMILESC=C(c1ccc(-c2ccc3nc4c(Cc5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4n3c2)cc1)N(c1ccccc1)c1ccccc1C.CC
InChIInChI=1S/C57H41N3.C2H6/c1-38-14-6-13-23-53(38)60(49-19-4-3-5-20-49)39(2)41-26-28-44(29-27-41)48-32-33-54-58-56-52(35-40-24-25-42-15-7-9-17-45(42)34-40)50-21-11-12-22-51(50)55(57(56)59(54)37-48)47-31-30-43-16-8-10-18-46(43)36-47;1-2/h3-34,36-37H,2,35H2,1H3;1-2H3
InChIKeyQVMJZMWGLRSKFT-UHFFFAOYSA-N
MW798.05 g/mol
LogP16.02
Rot. Bonds8

About ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline

ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline (PubChem CID 143396301) has the molecular formula C59H47N3 and a molecular weight of 798.05 g/mol. Its IUPAC name is ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline.

Molecular Properties

Compound Nameethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline
PubChem CID143396301
Molecular FormulaC59H47N3
Molecular Weight798.05 g/mol
Exact Mass797.38
IUPAC Nameethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline
SMILESC=C(c1ccc(-c2ccc3nc4c(Cc5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4n3c2)cc1)N(c1ccccc1)c1ccccc1C.CC
InChIInChI=1S/C57H41N3.C2H6/c1-38-14-6-13-23-53(38)60(49-19-4-3-5-20-49)39(2)41-26-28-44(29-27-41)48-32-33-54-58-56-52(35-40-24-25-42-15-7-9-17-45(42)34-40)50-21-11-12-22-51(50)55(57(56)59(54)37-48)47-31-30-43-16-8-10-18-46(43)36-47;1-2/h3-34,36-37H,2,35H2,1H3;1-2H3
InChIKeyQVMJZMWGLRSKFT-UHFFFAOYSA-N
XLogP16.02
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.05
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline with MolForge

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Related Compounds

N-[1-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]ethenyl]-2-methyl-N-phenylaniline
CID 143828967
N-[1-[4-(10-anthracen-9-yl-9-phenylanthracen-2-yl)phenyl]ethenyl]-2-methyl-N-phenylaniline
CID 145167132
2,9-dinaphthalen-2-yl-13-[5-(5-phenylthiophen-2-yl)thiophen-2-yl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
CID 59211467
13-(2,3-dihydronaphthalen-2-yl)-2,9-dinaphthalen-2-yl-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
CID 163838453
2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine
CID 59211462
N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine;N-(4-methylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine;N-(4-methylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 161406652
N-naphthalen-1-yl-10-naphthalen-2-yl-N-phenylphenanthren-9-amine
CID 155304537
1-N-[4-(4-methylphenyl)phenyl]-4-N,4-N-dinaphthalen-2-yl-1-N-phenylbenzene-1,4-diamine;4-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;4-N-[4-(4-methylphenyl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine;1-N-[4-(4-methylphenyl)phenyl]-4-N-naphthalen-1-yl-4-N-naphthalen-2-yl-1-N-phenylbenzene-1,4-diamine
CID 157265115
4-methyl-N-(4-methylnaphthalen-1-yl)-N-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-amine
CID 168837065
2-N,6-N-dinaphthalen-1-yl-9,10-dinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;2-N,6-N,9,10-tetranaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 157149374
N-[1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethyl]-2-methyl-N-phenylaniline
CID 144983462
ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline?
The IUPAC name of ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline (CID 143396301) is ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline.
What is the SMILES notation for ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline?
The canonical SMILES for ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline is C=C(c1ccc(-c2ccc3nc4c(Cc5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4n3c2)cc1)N(c1ccccc1)c1ccccc1C.CC.
What is the InChIKey of ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline?
The InChIKey is QVMJZMWGLRSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3.C2H6/c1-38-14-6-13-23-53(38)60(49-19-4-3-5-20-49)39(2)41-26-28-44(29-27-41)48-32-33-54-58-56-52(35-40-24-25-42-15-7-9-17-45(42)34-40)50-21-11-12-22-51(50)55(57(56)59(54)37-48)47-31-30-43-16-8-10-18-46(43)36-47;1-2/h3-34,36-37H,2,35H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline?
ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline has a molecular weight of 798.05 g/mol, XLogP of 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-[1-[4-[9-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-13-yl]phenyl]ethenyl]-N-phenylaniline is sourced from PubChem (CID 143396301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).